Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0047961)
Spectrum Details
| MiMe ID: | MMDBc0047961 |
|---|---|
| Compound Name: | 7a-Hydroxy-5b-cholestan-3-one |
| Derivative IUPAC Name: | (4S,9aS,11aR)-9a,11a-dimethyl-1-(6-methylheptan-2-yl)-4-[(trimethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one |
| Derivative SMILES: | CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)CC1C[C@@H]3O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=BYDPTSUTOQKDJO-IXNHYTPJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-0a4l-4553900000-095eadc0e820bc80b096 |
| Notes: | This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification. |
Spectrum View
Experimental Conditions
| Ionization Mode: | Positive |
|---|---|
| Ionization Energy: | 70 eV |
| Chromatography Type: | Gas Chromatography Column (GC) |
| Instrument Type: | Single quadrupole, spectrum predicted by CFM-ID(EI) |
| Mass Resolution: | 0.0001 Da |
| Molecular Formula: | C30H54O2Si |
| Molecular Weight (Monoisotopic Mass): | 474.389 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)CC1C[C@@H]3O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]